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Deep Learning · Everything Else

Hyunwoo Lee, Hayoung Choi, Hyunju Kim

As a neural network's depth increases, it can improve generalization performance. However, training deep networks is challenging due to gradient and signal propagation issues. To address these challenges, extensive theoretical research and various methods have been introduced. Despite these advances, effective weight initialization methods for tanh neural networks remain insufficiently investigated. This paper presents a novel weight initialization method for neural networks with tanh activation function. Based on an analysis of the fixed points of the function $\tanh(ax)$, the proposed method aims to determine values of $a$ that mitigate activation saturation. A series of experiments on various classification datasets and physics-informed neural networks demonstrates that the proposed method outperforms Xavier initialization methods (with or without normalization) in terms of robustness across different network sizes, data efficiency, and convergence speed. Code is available at https://github.com/1HyunwooLee/Tanh-Init.

Reinforcement Learning · Everything Else

Thomas Bush, Stephen Chung, Usman Anwar, Adrià Garriga-Alonso, David Krueger

We present the first mechanistic evidence that model-free reinforcement learning agents can learn to plan. This is achieved by applying a methodology based on concept-based interpretability to a model-free agent in Sokoban -- a commonly used benchmark for studying planning. Specifically, we demonstrate that DRC, a generic model-free agent introduced by [Guez et al. (2019)](https://arxiv.org/abs/1901.03559), uses learned concept representations to internally formulate plans that both predict the long-term effects of actions on the environment and influence action selection. Our methodology involves: (1) probing for planning-relevant concepts, (2) investigating plan formation within the agent's representations, and (3) verifying that discovered plans (in the agent's representations) have a causal effect on the agent's behavior through interventions. We also show that the emergence of these plans coincides with the emergence of a planning-like property: the ability to benefit from additional test-time compute. Finally, we perform a qualitative analysis of the planning algorithm learned by the agent and discover a strong resemblance to parallelized bidirectional search. Our findings advance understanding of the internal mechanisms underlying planning behavior in agents, which is important given the recent trend of emergent planning and reasoning capabilities in LLMs through RL.

Theory · Everything Else

Antonio Sclocchi, Alessandro Favero, Noam Levi, Matthieu Wyart

High-dimensional data must be highly structured to be learnable. Although the compositional and hierarchical nature of data is often put forward to explain learnability, quantitative measurements establishing these properties are scarce. Likewise, accessing the latent variables underlying such a data structure remains a challenge. In this work, we show that forward-backward experiments in diffusion-based models, where data is noised and then denoised to generate new samples, are a promising tool to probe the latent structure of data. We predict in simple hierarchical models that, in this process, changes in data occur by correlated chunks, with a length scale that diverges at a noise level where a phase transition is known to take place. Remarkably, we confirm this prediction in both text and image datasets using state-of-the-art diffusion models. Our results show how latent variable changes manifest in the data and establish how to measure these effects in real data using diffusion models.

Miscellaneous Aspects of Machine Learning · Everything Else

Sungmin Cha, Sungjun Cho, Dasol Hwang, Moontae Lee

Large Language Models (LLMs) have demonstrated strong reasoning and memorization capabilities via pretraining on massive textual corpora. However, this poses risk of privacy and copyright violations, highlighting the need for efficient machine unlearning methods that remove sensitive data without retraining from scratch. While Gradient Ascent (GA) is commonly used to unlearn by reducing the likelihood of generating unwanted content, it leads to unstable optimization and catastrophic forgetting of retrained knowledge. We find that combining GA with low-rank adaptation results in poor trade-offs between computational cost and generative performance. To address these challenges, we propose Low-rank Knowledge Unlearning (LoKU), a novel framework that enables robust and efficient unlearning for LLMs. First, we introduce Inverted Hinge Loss, which suppresses unwanted tokens while maintaining fluency by boosting the probability of the next most likely token. Second, we develop a data-adaptive initialization for LoRA adapters via low-rank approximation weighted with relative Fisher information, thereby focusing updates on parameters critical for removing targeted knowledge. Experiments on the Training Data Extraction Challenge dataset using GPT-Neo models as well as on the TOFU benchmark with Phi-1.5B and Llama2-7B models demonstrate that our approach effectively removes sensitive information while maintaining reasoning and generative capabilities with minimal impact. Our implementation can be found in https://github.com/csm9493/efficient-llm-unlearning.

Theory · Everything Else

Yuzhou Chen, Yulia Gel

Diffusion models have recently emerged as a new powerful machinery for generative artificial intelligence on graphs, with applications ranging from drug design to knowledge discovery. However, despite their high potential, most, if not all, existing graph diffusion models are limited in their ability to holistically describe the intrinsic higher-order topological graph properties, which obstructs model generalizability and adoption for downstream tasks. We address this fundamental challenge and extract the latent salient topological graph descriptors at different resolutions by leveraging zigzag persistence. We develop a new computationally efficient topological summary,zigzag spaghetti (ZS), which delivers the most inherent topological properties simultaneously over a sequence of graphs at multiple resolutions. We derive theoretical stability guarantees of ZS and present the first attempt to integratedynamic topological information into graph diffusion models. Our extensive experiments on graph classification and prediction tasks suggest that ZS has a high promise not only to enhance performance of graph diffusion models, with gains up 10\%, but also to substantially booster model robustness.

Applications · Everything Else

Yu-Zhe Shi, Mingchen Liu, Fanxu Meng, Qiao Xu, Zhangqian Bi, Kun He, Lecheng Ruan, Qining Wang

Self-driving laboratories have begun to replace human experimenters in performing single experimental skills or predetermined experimental protocols. However, as the pace of idea iteration in scientific research has been intensified by Artificial Intelligence, the demand for rapid design of new protocols for new discoveries become evident. Efforts to automate protocol design have been initiated, but the capabilities of knowledge-based machine designers, such as Large Language Models, have not been fully elicited, probably for the absence of a systematic representation of experimental knowledge, as opposed to isolated, flatten pieces of information. To tackle this issue, we propose a multi-faceted, multi-scale representation, where instance actions, generalized operations, and product flow models are hierarchically encapsulated using Domain-Specific Languages. We further develop a data-driven algorithm based on non-parametric modeling that autonomously customizes these representations for specific domains. The proposed representation is equipped with various machine designers to manage protocol design tasks, including planning, modification, and adjustment. The results demonstrate that the proposed method could effectively complement Large Language Models in the protocol design process, serving as an auxiliary module in the realm of machine-assisted scientific exploration.

Optimization · Everything Else

Hansi Yang, James Kwok

In finite-sum optimization problems, the sample orders for parameter updates can significantly influence the convergence rate of optimization algorithms. While numerous sample ordering techniques have been proposed in the context of single-objective optimization, the problem of sample ordering in finite-sum multi-objective optimization has not been thoroughly explored. To address this gap, we propose a sample ordering method called JoGBa, which finds the sample orders for multiple objectives by jointly performing online vector balancing on the gradients of all objectives. Our theoretical analysis demonstrates that this approach outperforms the standard baseline of random ordering and accelerates the convergence rate for the MGDA algorithm. Empirical evaluation across various datasets with different multi-objective optimization algorithms further demonstrates that JoGBa can achieve faster convergence and superior final performance than other data ordering strategies.

Social Aspects · Everything Else

Javier Rando

Jailbreaks are becoming a new ImageNet competition instead of helping us better understand LLM security. This blogpost surveys the jailbreak literature to extract the most important contributions and encourages the community to revisit their choices and focus on research that can uncover new security vulnerabilities.

Reinforcement Learning · Everything Else

Gust Verbruggen, Ashish Tiwari, Mukul Singh, Vu Le, Sumit Gulwani

Large language models (LLMs) can generate code from examples without being limited to a DSL, but they lack search, as sampled programs are independent.In this paper, we use an LLM as a policy that generates lines of code and then join these lines of code to let the LLM implicitly estimate the value of each of these lines in its next iteration.We further guide the policy and value estimation by executing each line and annotating it with its results on the given examples. This allows us to search for programs within a single (expanding) prompt until a sound program is found, by letting the policy reason in both the syntactic (code) and semantic (execution) space.We evaluate within-prompt search on straight-line Python code generation using five benchmarks across different domains (strings, lists, and arbitrary Python programming problems).We show that the model uses the execution results to guide the search and that within-prompt search performs well at low token budgets.We also analyze how the model behaves as a policy and value, show that it can parallelize the search, and that it can implicitly backtrack over earlier generations.

Optimization · Everything Else

Dimitris Oikonomou, Nicolas Loizou

Stochastic gradient descent with momentum, also known as Stochastic Heavy Ball method (SHB), is one of the most popular algorithms for solving large-scale stochastic optimization problems in various machine learning tasks. In practical scenarios, tuning the step-size and momentum parameters of the method is a prohibitively expensive and time-consuming process. In this work, inspired by the recent advantages of stochastic Polyak step-size in the performance of stochastic gradient descent (SGD), we propose and explore new Polyak-type variants suitable for the update rule of the SHB method. In particular, using the Iterate Moving Average (IMA) viewpoint of SHB, we propose and analyze three novel step-size selections: MomSPSmax, MomDecSPS, and MomAdaSPS. For MomSPSmax, we provide convergence guarantees for SHB to a neighborhood of the solution for convex and smooth problems (without assuming interpolation). If interpolation is also satisfied, then using MomSPSmax, SHB converges to the true solution at a fast rate matching the deterministic HB. The other two variants, MomDecSPS and MomAdaSPS, are the first adaptive step-size for SHB that guarantee convergence to the exact minimizer - without a priori knowledge of the problem parameters and without assuming interpolation. Our convergence analysis of SHB is tight and obtains the convergence guarantees of stochastic Polyak step-size for SGD as a special case. We supplement our analysis with experiments validating our theory and demonstrating the effectiveness and robustness of our algorithms.

Applications · Everything Else

Boye Niu, Yiliao Song, Kai Lian, Yifan Shen, Yu Yao, Kun Zhang, Tongliang Liu

Multi-agent frameworks powered by large language models (LLMs) have demonstrated great success in automated planning and task execution. However, the effective adjustment of agentic workflows during execution has not been well studied. An effective workflow adjustment is crucial in real-world scenarios, as the initial plan must adjust to unforeseen challenges and changing conditions in real time to ensure the efficient execution of complex tasks. In this paper, we define workflows as an activity-on-vertex (AOV) graph, which allows continuous workflow refinement by LLM agents through dynamic subtask allocation adjustment based on historical performance and previous AOVs. To further enhance framework performance, we emphasize modularity in workflow design based on evaluating parallelism and dependency complexity. With this design, our proposed multi-agent framework achieves efficient concurrent execution of subtasks, effective goal achievement, and enhanced error tolerance. Empirical results across various practical tasks demonstrate significant improvements in the efficiency of multi-agent frameworks through dynamic workflow refinement and modularization.

Social Aspects · Everything Else

Myra Cheng, Alicia DeVrio, Lisa Egede, Su Lin Blodgett, Alexandra Olteanu

Many state-of-the-art generative AI (GenAI) systems are increasingly prone to anthropomorphic behaviors, i.e., to generating outputs that are perceived to be human-like. While this has led to scholars increasingly raising concerns about possible negative impacts such anthropomorphic AI systems can give rise to, anthropomorphism in AI development, deployment, and use remains vastly overlooked, understudied, and underspecified. In this blog post, we argue that we cannot thoroughly map the social impacts of generative AI without mapping the social impacts of anthropomorphic AI, and outline a call to action.

Miscellaneous Aspects of Machine Learning · Everything Else

MingYu Lu, Chris Lin, Chanwoo Kim, Su-In Lee

As diffusion models are deployed in real-world settings and their performance driven by training data, appraising the contribution of data contributors is crucial to creating incentives for sharing quality data and to implementing policies for data compensation. Depending on the use case, model performance corresponds to various global properties of the distribution learned by a diffusion model (e.g., overall aesthetic quality). Hence, here we address the problem of attributing global properties of diffusion models to data contributors. The Shapley value provides a principled approach to valuation by uniquely satisfying game-theoretic axioms of fairness. However, estimating Shapley values for diffusion models is computationally impractical because it requires retraining and rerunning inference on many subsets of data contributors. We introduce a method to efficiently retrain and rerun inference for Shapley value estimation, by leveraging model pruning and fine-tuning. We evaluate the utility of our method with three use cases: (i) image quality for a DDPM trained on a CIFAR dataset, (ii) demographic diversity for an LDM trained on CelebA-HQ, and (iii) aesthetic quality for a Stable Diffusion model LoRA-finetuned on Post-Impressionist artworks. Our results empirically demonstrate that our framework can identify important data contributors across global properties, outperforming existing attribution methods for diffusion models.

Deep Learning · Everything Else

Weihuang Wen, Tianshu Yu

Hypergraphs are essential in modeling higher-order complex networks, excelling in representing group interactions within real-world contexts. This is particularly evident in collaboration networks, where they facilitate the capture of groupwise polyadic patterns, extending beyond traditional pairwise dyadic interactions. The use of hypergraph generators, or generative models, is a crucial method for promoting and validating our understanding of these structures. If such generators accurately replicate observed hypergraph patterns, it reinforces the validity of our interpretations. In this context, we introduce a novel hypergraph generative paradigm, **HyperPLR**, encompassing three phases: Projection, Learning, and Reconstruction. Initially, the hypergraph is projected onto a weighted graph. Subsequently, the model learns this graph's structure within a latent space, while simultaneously computing a distribution between the hyperedge and the projected graph. Finally, leveraging the learned model and distribution, HyperPLR generates new weighted graphs and samples cliques from them. These cliques are then used to reconstruct new hypergraphs by solving a specific clique cover problem.We have evaluated HyperPLR on existing real-world hypergraph datasets, which consistently demonstrate superior performance and validate the effectiveness of our approach.

Deep Learning · Everything Else

Xinyi Shang, Peng Sun, Tao Lin

Recent advancements in dataset distillation have demonstrated the significant benefits of employing soft labels generated by pre-trained teacher models. In this paper, we introduce a novel perspective by emphasizing the full utilization of labels. We first conduct a comprehensive comparison of various loss functions for soft label utilization in dataset distillation, revealing that the model trained on the synthetic dataset exhibits high sensitivity to the choice of loss function for soft label utilization. This finding highlights the necessity of a universal loss function for training models on synthetic datasets. Building on these insights, we introduce an extremely simple yet surprisingly effective plug-and-play approach, GIFT, which encompasses soft label refinement and a cosine similarity-based loss function to efficiently leverage full label information. Extensive experiments indicate that GIFT consistently enhances state-of-the-art dataset distillation methods across various dataset scales without incurring additional computational costs. Importantly, GIFT significantly enhances cross-optimizer generalization, an area previously overlooked. For instance, on ImageNet-1K with IPC = 10, GIFT enhances the state-of-the-art method RDED by 30.8% in cross-optimizer generalization. Our code is available at https://github.com/LINs-lab/GIFT.

Optimization · Everything Else

Jui-Nan Yen, Si Si, Zhao Meng, Felix Yu, Venkata Sai Surya Subramanyam Duvvuri, Inderjit Dhillon, Cho-Jui Hsieh, Sanjiv Kumar

Low-rank adaption (LoRA) is a widely used parameter-efficient finetuning method for LLM that reduces memory requirements. However, current LoRA optimizers lack transformation invariance, meaning the updates depending on how the two LoRA factors are scaled or rotated. This deficiency leads to inefficient learning and sub-optimal solutions in practice. This paper introduces LoRA-RITE, a novel adaptive matrix preconditioning method for LoRA optimization, which can achieve transformation invariance and remain computationally efficient. We provide theoretical analysis to demonstrate the benefit of our method and conduct experiments on various LLM tasks with different models including Gemma 2B, 7B, and mT5-XXL. The results demonstrate consistent improvements against existing optimizers. For example, replacing Adam with LoRA-RITE during LoRA fine-tuning of Gemma-2B yielded 4.6% accuracy gain on Super-Natural Instructions and 3.5% accuracy gain across other four LLM benchmarks (HellaSwag, ArcChallenge, GSM8K, OpenBookQA).

Reinforcement Learning · Everything Else

Tristan Tomilin, Meng Fang, Mykola Pechenizkiy

Advancing safe autonomous systems through reinforcement learning (RL) requires robust benchmarks to evaluate performance, analyze methods, and assess agent competencies. Humans primarily rely on embodied visual perception to safely navigate and interact with their surroundings, making it a valuable capability for RL agents. However, existing vision-based 3D benchmarks only consider simple navigation tasks. To address this shortcoming, we introduce **HASARD**, a suite of diverse and complex tasks to **HA**rness **SA**fe **R**L with **D**oom, requiring strategic decision-making, comprehending spatial relationships, and predicting the short-term future. HASARD features three difficulty levels and two action spaces. An empirical evaluation of popular baseline methods demonstrates the benchmark's complexity, unique challenges, and reward-cost trade-offs. Visualizing agent navigation during training with top-down heatmaps provides insight into a method's learning process. Incrementally training across difficulty levels offers an implicit learning curriculum. HASARD is the first safe RL benchmark to exclusively target egocentric vision-based learning, offering a cost-effective and insightful way to explore the potential and boundaries of current and future safe RL methods. The environments and baseline implementations are open-sourced.

Theory · Everything Else

Chunkai Fu, Brandon G. Nguyen, Jung Seo, Ryan Zesch, Samson Zhou

We study the integration of machine learning advice to improve upon traditional data structure designed for efficient search queries. Although there has been recent effort in improving the performance of binary search trees using machine learning advice, e.g., Lin et. al. (ICML 2022), the resulting constructions nevertheless suffer from inherent weaknesses of binary search trees, such as complexity of maintaining balance across multiple updates and the inability to handle partially-ordered or high-dimensional datasets. For these reasons, we focus on skip lists and KD trees in this work. Given access to a possibly erroneous oracle that outputs estimated fractional frequencies for search queries on a set of items, we construct skip lists and KD trees that provably provides the optimal expected search time, within nearly a factor of two. In fact, our learning-augmented skip lists and KD trees are still optimal up to a constant factor, even if the oracle is only accurate within a constant factor. We also demonstrate robustness by showing that our data structures achieves an expected search time that is within a constant factor of an oblivious skip list/KD tree construction even when the predictions are arbitrarily incorrect. Finally, we empirically show that our learning-augmented search data structures outperforms their corresponding traditional analogs on both synthetic and real-world datasets.

Optimization · Everything Else

Cheng Zhang, Jeffrey T. H. Wong, Can Xiao, George Constantinides, Yiren Zhao

The growing number of parameters and computational demands of large language models (LLMs) present significant challenges for their efficient deployment.Recently, there is an increasing interest in quantizing weights to extremely low precision while offsetting the resulting error with low-rank, high-precision error reconstruction terms.The combination of quantization and low-rank approximation is now popular in both adapter-based, parameter-efficient fine-tuning methods such as LoftQ and low-precision inference techniques including ZeroQuant-V2.Usually, the low-rank terms are calculated via the singular value decomposition (SVD) of the weight quantization error,minimizing the Frobenius and spectral norms of the weight approximation error.Recent methods like LQ-LoRA and LQER introduced hand-crafted heuristics to minimize errors in layer outputs (activations) rather than weights, resulting improved quantization results.However, these heuristic methods lack an analytical solution to guide the design of quantization error reconstruction terms.In this paper, we revisit this problem and formulate an analytical framework, named Quantization Error Reconstruction Analysis (QERA),and offer a closed-form solution to the problem.We show QERA benefits both existing low-precision fine-tuning and inference methods --QERA achieves a fine-tuned accuracy gain of $\Delta_{\text{acc}}$ = 6.05\% of 2-bit RoBERTa-base on GLUE compared to LoftQ;and obtains $\Delta_{\text{acc}}$ = 2.97\% higher post-training quantization accuracy of 4-bit Llama-3.1-70B on average than ZeroQuant-V2 and $\Delta_{\text{ppl}}$ = $-$ 0.28 lower perplexity on WikiText2 than LQER.

Social Aspects · Everything Else

Erik Jones, Arjun Patrawala, Jacob Steinhardt

Humans often rely on subjective natural language to direct language models (LLMs); for example, users might instruct the LLM to write an *enthusiastic* blogpost, while developers might train models to be *helpful* and *harmless* using LLM-based edits. The LLM’s *operational semantics* of such subjective phrases---how it adjusts its behavior when each phrase is included in the prompt---thus dictates how aligned it is with human intent. In this work, we uncover instances of *misalignment* between LLMs' actual operational semantics and what humans expect. Our method, TED (thesaurus error detector), first constructs a thesaurus that captures whether two phrases have similar operational semantics according to the LLM. It then elicits failures by unearthing disagreements between this thesaurus and a human-constructed reference. TED routinely produces surprising instances of misalignment; for example, Mistral 7B Instruct produces more *harassing* outputs when it edits text to be *witty*, and Llama 3 8B Instruct produces *dishonest* articles when instructed to make the articles *enthusiastic*. Our results demonstrate that humans can uncover unexpected LLM behavior by scrutinizing relationships between abstract concepts, without supervising outputs directly.